PC-Compounds ::= { { id { id cid 70789786 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 21, 22, 23, 23, 23, 25, 25, 25, 26, 28, 28, 28 }, aid2 { 3, 4, 6, 15, 26, 27, 24, 12, 13, 22, 27, 24, 27, 55, 10, 11, 14, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 17, 18, 41, 19, 42, 20, 43, 20, 44, 22, 23, 24, 25, 45, 26, 28, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 23, top 24, bottom 25, below 45, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 39048, 10, -4 }, { -327, 10, -2 }, { 44369, 10, -4 }, { 37629, 10, -4 }, { -48692, 10, -4 }, { 47836, 10, -4 }, { -25723, 10, -4 }, { -48995, 10, -4 }, { 56722, 10, -4 }, { 59488, 10, -4 }, { 55092, 10, -4 }, { 48736, 10, -4 }, { 44406, 10, -4 }, { 67866, 10, -4 }, { 233, 10, -2 }, { 13828, 10, -4 }, { 20327, 10, -4 }, { 1382, 10, -4 }, { 7882, 10, -4 }, { -159, 10, -3 }, { -6977, 10, -3 }, { -14399, 10, -4 }, { -74367, 10, -4 }, { -54751, 10, -4 }, { -77452, 10, -4 }, { -16199, 10, -4 }, { -35966, 10, -4 }, { -67305, 10, -4 }, { 47345, 10, -4 }, { 59929, 10, -4 }, { 69281, 10, -4 }, { 64648, 10, -4 }, { 52397, 10, -4 }, { 51421, 10, -4 }, { 39175, 10, -4 }, { 3465, 10, -3 }, { 44028, 10, -4 }, { 7752, 10, -3 }, { 68839, 10, -4 }, { 65744, 10, -4 }, { 15941, 10, -4 }, { 27535, 10, -4 }, { -5816, 10, -4 }, { 5876, 10, -4 }, { -71957, 10, -4 }, { -85175, 10, -4 }, { -72601, 10, -4 }, { -75491, 10, -4 }, { -88239, 10, -4 }, { -74474, 10, -4 }, { -9027, 10, -4 }, { -56561, 10, -4 }, { -68751, 10, -4 }, { -71403, 10, -4 }, { -55252, 10, -4 } }, y { { 11033, 10, -4 }, { 10001, 10, -4 }, { 24345, 10, -4 }, { 5415, 10, -4 }, { -4795, 10, -4 }, { 34, 10, -4 }, { 4443, 10, -4 }, { 1579, 10, -4 }, { -19776, 10, -4 }, { -4786, 10, -4 }, { -23096, 10, -4 }, { 3673, 10, -4 }, { -14356, 10, -4 }, { -28134, 10, -4 }, { 1029, 10, -3 }, { 931, 10, -4 }, { 1907, 10, -3 }, { 351, 10, -4 }, { 18488, 10, -4 }, { 9127, 10, -4 }, { -5818, 10, -4 }, { 8527, 10, -4 }, { -17099, 10, -4 }, { -2967, 10, -4 }, { 7044, 10, -4 }, { 11942, 10, -4 }, { 4827, 10, -4 }, { -30294, 10, -4 }, { -22222, 10, -4 }, { -2279, 10, -4 }, { -23, 10, -2 }, { -216, 10, -2 }, { -33653, 10, -4 }, { 14229, 10, -4 }, { 1902, 10, -4 }, { -16592, 10, -4 }, { -16769, 10, -4 }, { -26117, 10, -4 }, { -25932, 10, -4 }, { -38826, 10, -4 }, { -6027, 10, -4 }, { 26459, 10, -4 }, { -7068, 10, -4 }, { 25606, 10, -4 }, { -8793, 10, -4 }, { -18586, 10, -4 }, { -14339, 10, -4 }, { 10458, 10, -4 }, { 5521, 10, -4 }, { 15114, 10, -4 }, { 1527, 10, -3 }, { -29715, 10, -4 }, { -33327, 10, -4 }, { -38177, 10, -4 }, { 2667, 10, -4 } }, z { { 16719, 10, -4 }, { -27711, 10, -4 }, { 1478, 10, -3 }, { 29974, 10, -4 }, { 13705, 10, -4 }, { 6941, 10, -4 }, { -3448, 10, -4 }, { -8979, 10, -4 }, { -12497, 10, -4 }, { -14256, 10, -4 }, { 2394, 10, -4 }, { -7501, 10, -4 }, { 889, 10, -3 }, { -18746, 10, -4 }, { 8782, 10, -4 }, { 12935, 10, -4 }, { -1643, 10, -4 }, { 6663, 10, -4 }, { -7914, 10, -4 }, { -3763, 10, -4 }, { 1957, 10, -4 }, { -10222, 10, -4 }, { 11333, 10, -4 }, { 3186, 10, -4 }, { 5078, 10, -4 }, { -23462, 10, -4 }, { -11678, 10, -4 }, { 8483, 10, -4 }, { -17662, 10, -4 }, { -24921, 10, -4 }, { -9964, 10, -4 }, { 7587, 10, -4 }, { 3609, 10, -4 }, { -8587, 10, -4 }, { -12529, 10, -4 }, { 4452, 10, -4 }, { 19559, 10, -4 }, { -13981, 10, -4 }, { -29429, 10, -4 }, { -17704, 10, -4 }, { 21004, 10, -4 }, { -5025, 10, -4 }, { 10039, 10, -4 }, { -15879, 10, -4 }, { -8376, 10, -4 }, { 10207, 10, -4 }, { 21801, 10, -4 }, { 15303, 10, -4 }, { 3977, 10, -4 }, { -1705, 10, -4 }, { -30837, 10, -4 }, { 10438, 10, -4 }, { -1936, 10, -4 }, { 14882, 10, -4 }, { -16923, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04382A9A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 431829, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45689, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 16558191631160532193", "10533779 1 12686249330794047158", "10554248 39 15841544180723311845", "10595046 47 15574988434244622028", "10692045 39 16486982777804058567", "11408170 132 15285625617747455159", "11638347 137 18131635600112001559", "11963148 33 17385990798218669931", "12107183 9 15770055016905311348", "12120059 20 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"20715895 44 10807933765044077854", "21150785 3 15430042053832198574", "21196832 93 14418716808487895897", "21315759 148 18411129251487969177", "21344244 181 18335709321265770938", "21421861 104 16630804405387458700", "21774942 28 9510920153531694707", "21781051 124 18186804660491720234", "21814621 53 18130782348396342809", "21859007 373 16701468836462613249", "22033318 11 16987743271358276067", "2303208 19 18408034109223246269", "23081809 10 15068612752361677773", "23522609 53 16227180180341900333", "23559900 14 15141248797269780525", "2748736 6 13326857747254740299", "2838139 119 11671783763293904139", "34797466 226 17894914048906881420", "3680242 22 15697999660413463091", "404807 78 17895490201648396906", "4072396 5 13758354470962168724", "44249763 50 9511167543763664257", "46194498 28 18186519913198056972", "465052 167 18202567259440042486", "504579 68 14345793812487793306", "5104073 3 15913033374324599063", "513202 73 17917711245413581017", "54076057 127 18200594812942198440", "563151 248 17275102856055784671", "58260988 647 18201166451424821714", "6058803 2 15552164917767408092", "6201460 15 16762281549254024774", "6700243 42 17532936000253745102", "70634741 139 12180144085462392521", "86090 222 18410294679561428698", "9831232 110 18260265231065782383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55137, 10, -2 }, { 2184, 10, -2 }, { 253, 10, -2 }, { 228, 10, -2 }, { 2203, 10, -2 }, { 14, 10, -1 }, { -12, 10, -2 }, { 1604, 10, -2 }, { -138, 10, -2 }, { 11, 10, -2 }, { -61, 10, -2 }, { -307, 10, -2 }, { -37, 10, -2 }, { 416, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1127464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3207, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 125, 141, 135, 76, 18, 88, 25, 29, 75, 10, 120, 34, 72, 95, 22, 77, 129, 140, 83, 123, 118, 110, 67, 133, 71, 97, 51, 116, 84, 59, 61, 85, 136, 114, 60, 109, 115, 2, 131, 117, 100, 62, 26, 46, 69, 53, 127, 82, 111, 104, 86, 49, 36, 24, 98, 119, 66, 105, 43, 63, 64, 70, 78, 138, 30, 130, 142, 44, 55, 93, 16, 99, 134, 113, 108, 126, 73, 32, 31, 137, 79, 68, 122, 40, 58, 74, 17, 106, 81, 128, 20, 13, 39, 57, 12, 9, 96, 41, 54, 139, 80, 21, 37, 33, 35, 14, 11, 89, 124, 94, 15, 92, 50, 107, 19, 101, 121, 27, 90, 132, 47, 87, 56, 91, 8, 102, 52, 23, 48, 38, 42, 112, 3, 103, 65, 28, 7, 5, 4, 45, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 1.45", "12 0.36", "13 0.36", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.05", "21 0.06", "22 0.17", "24 0.57", "26 -0.11", "27 0.44", "3 -0.65", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "51 0.15", "55 0.37", "6 -0.85", "7 -0.57", "8 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 25 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 2 7 22 26 27 rings", "6 15 16 17 18 19 20 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }